Detailed information for compound 1520508

Basic information

Technical information
  • TDR Targets ID: 1520508
  • Name: N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-m ethylsulfanylpropyl]amino]-3-methyl-1-oxobuta n-2-yl]-3-methylbenzamide
  • MW: 438.586 | Formula: C24H30N4O2S
  • H donors: 3 H acceptors: 3 LogP: 4.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)[C@H](C(C)C)NC(=O)c1cccc(c1)C
  • InChi: 1S/C24H30N4O2S/c1-15(2)21(28-23(29)17-9-7-8-16(3)14-17)24(30)27-20(12-13-31-4)22-25-18-10-5-6-11-19(18)26-22/h5-11,14-15,20-21H,12-13H2,1-4H3,(H,25,26)(H,27,30)(H,28,29)/t20-,21-/m0/s1
  • InChiKey: DCSMLLDDOKFQEU-SFTDATJTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-propyl]-3-methyl-benzamide
  • N-[(1S)-1-[[[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]amino]-oxomethyl]-2-methylpropyl]-3-methylbenzamide
  • N-[(1S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]carbamoyl]-2-methyl-propyl]-3-methyl-benzamide
  • N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]amino]-3-methyl-1-oxo-butan-2-yl]-3-methyl-benzamide
  • T5302761

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii cytochrome b 0.0127 1 0.5
Schistosoma mansoni cytochrome b 0.0127 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1997 0.1997
Toxoplasma gondii apocytochrome b, putative 0.0127 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Plasmodium falciparum cytochrome b 0.0127 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus cytochrome B 0.0127 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0 0.5
Schistosoma mansoni cytochrome b 0.0127 1 1
Plasmodium vivax cytochrome b 0.0127 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0127 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) cytochrome b 0.0127 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1997 0.1997

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.206 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.